화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.24, 10780-10790, 2001
A restricted dimensionality quasiclassical trajectory study of H-2(v,0)+H-2(v ',0)
Quasiclassical trajectory calculations for H-2(v,0) + H-2(v',0) have been carried out for collisional energies up to 350 mE(h) in selected geometries to elucidate the dynamical effects of various features in the potential-energy surface. The chemically accurate potential fitted by Keogh (Ph.D. Thesis, Toronto, 1992) to the ab initio points of Boothroyd [J. Chem. Phys. 95, 4331 1991] was used. Geometries considered include isosceles trapezoidal, isosceles tetrahedral, and "T" conformations. For each geometry, representative trajectories are considered and the energy range is sufficient to determine and characterize the probabilities of elastic, inelastic, singly dissociative, and doubly dissociative outcomes. Also determined are the probability of exchange for the isosceles trapezoidal geometry and the probability of three body outcomes for the "T" geometry. The results are discussed in terms of the interaction potential.